#include <gamessukout.h>

Public Member Functions
void	outputCoord ()
void	outputBasis ()
bool	labelIndex (std::string label)
orbital	shellTypeFromString (std::string label)

Public Attributes
std::vector< std::string >	atomLabels
std::vector< Eigen::Vector3d >	coordinates
std::vector< std::string >	shellLabels
std::vector< std::vector< orbital > >	shells
std::vector< std::vector< unsigned int > >	gtoIndicies
std::vector< double >	gtoExponents
std::vector< double >	gtoCoefficients
std::vector< double >	moEnergies
std::vector< std::vector< double > >	moVectors
int	nShell
int	nBasisFunctions
int	nElectrons

Detailed Description

This class is used to hold the data parsed from the GAMESS-UK output before we create the Avogadro basis set object

Member Function Documentation

bool labelIndex ( std::string label )

Return true if we have already processed an atom of this label type

orbital shellTypeFromString ( std::string label )

Return the enum from basis.h for the supplied label as a string basisset.h: enum orbital { S, SP, P, D, D5, F, F7, UU };

The documentation for this class was generated from the following file: